Roy, P. P.; Kovarich, S.; Gramatica, P. QSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazoles. Journal of Computational Chemistry 2011, 32, 2386–2396.
Compound
| ID: | 436 | |
|---|---|---|
| Name: | cis-1,3-dichloropropene | |
| Description: | SMILES changed, was: [Cl:5][CH2:4]\[CH:1]=[CH:2]/[Cl:3] | |
| Labels: | ||
| CAS: | 10061-01-5 | |
| InChi Code: | InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1- |
Properties
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
| Value | Source or prediction |
|---|---|
| 11.08 |
experimental value |
| 11.57 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
| 11.523 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set) |
| 11.622 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set) |
| 11.528 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set) |
| 11.71 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
| 11.631 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set) |
| 11.805 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set) |
| 11.731 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1032305 | US EPA CompTox Dashboard |